(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone

C41H66O13 — CID 156582277

IUPAC(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone
SMILESCO[C@H]1C[C@@H](C)O[C@@H](OC2C(C)/C=C/C(=O)C(C)/C=C(\C)C(=O)C(C)C(O)CC(=O)OC(C(C)C(C)O)C(C)C(O)C/C=C/C(=O)C(C)(O)CC2C)[C@@H]1O
InChIInChI=1S/C41H66O13/c1-21-15-16-30(43)22(2)17-23(3)36(48)27(7)32(45)19-35(47)53-39(26(6)29(9)42)28(8)31(44)13-12-14-34(46)41(10,50)20-24(4)38(21)54-40-37(49)33(51-11)18-25(5)52-40/h12,14-17,21-22,24-29,31-33,37-40,42,44-45,49-50H,13,18-20H2,1-11H3/b14-12+,16-15+,23-17+/t21?,22?,24?,25-,26?,27?,28?,29?,31?,32?,33+,37-,38?,39?,40+,41?/m1/s1
InChIKeyMOUKIRZREYXCIV-OLAVDCMWSA-N
MW766.97 g/mol
LogP3.41
Rot. Bonds5

About (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone

(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone (PubChem CID 156582277) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone.

Molecular Properties

Compound Name(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone
PubChem CID156582277
Molecular FormulaC41H66O13
Molecular Weight766.97 g/mol
Exact Mass766.45
IUPAC Name(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone
SMILESCO[C@H]1C[C@@H](C)O[C@@H](OC2C(C)/C=C/C(=O)C(C)/C=C(\C)C(=O)C(C)C(O)CC(=O)OC(C(C)C(C)O)C(C)C(O)C/C=C/C(=O)C(C)(O)CC2C)[C@@H]1O
InChIInChI=1S/C41H66O13/c1-21-15-16-30(43)22(2)17-23(3)36(48)27(7)32(45)19-35(47)53-39(26(6)29(9)42)28(8)31(44)13-12-14-34(46)41(10,50)20-24(4)38(21)54-40-37(49)33(51-11)18-25(5)52-40/h12,14-17,21-22,24-29,31-33,37-40,42,44-45,49-50H,13,18-20H2,1-11H3/b14-12+,16-15+,23-17+/t21?,22?,24?,25-,26?,27?,28?,29?,31?,32?,33+,37-,38?,39?,40+,41?/m1/s1
InChIKeyMOUKIRZREYXCIV-OLAVDCMWSA-N
XLogP3.41
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone?
The IUPAC name of (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone (CID 156582277) is (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone.
What is the SMILES notation for (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone?
The canonical SMILES for (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone is CO[C@H]1C[C@@H](C)O[C@@H](OC2C(C)/C=C/C(=O)C(C)/C=C(\C)C(=O)C(C)C(O)CC(=O)OC(C(C)C(C)O)C(C)C(O)C/C=C/C(=O)C(C)(O)CC2C)[C@@H]1O.
What is the InChIKey of (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone?
The InChIKey is MOUKIRZREYXCIV-OLAVDCMWSA-N. The full InChI is InChI=1S/C41H66O13/c1-21-15-16-30(43)22(2)17-23(3)36(48)27(7)32(45)19-35(47)53-39(26(6)29(9)42)28(8)31(44)13-12-14-34(46)41(10,50)20-24(4)38(21)54-40-37(49)33(51-11)18-25(5)52-40/h12,14-17,21-22,24-29,31-33,37-40,42,44-45,49-50H,13,18-20H2,1-11H3/b14-12+,16-15+,23-17+/t21?,22?,24?,25-,26?,27?,28?,29?,31?,32?,33+,37-,38?,39?,40+,41?/m1/s1.
What are the key properties of (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone?
(7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone has a molecular weight of 766.97 g/mol, XLogP of 3.41, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E,19E)-4,17,22-trihydroxy-24-(3-hydroxybutan-2-yl)-14-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone is sourced from PubChem (CID 156582277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).